5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid

C6H5BrN2O4 — CID 90017825

IUPAC5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid
SMILESCn1c(=O)c(Br)cn(C(=O)O)c1=O
InChIInChI=1S/C6H5BrN2O4/c1-8-4(10)3(7)2-9(5(8)11)6(12)13/h2H,1H3,(H,12,13)
InChIKeyVJULKXLUUNNMAW-UHFFFAOYSA-N
MW249.02 g/mol
LogP-0.16
Rot. Bonds

About 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid

5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid (PubChem CID 90017825) has the molecular formula C6H5BrN2O4 and a molecular weight of 249.02 g/mol. Its IUPAC name is 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid
PubChem CID90017825
Molecular FormulaC6H5BrN2O4
Molecular Weight249.02 g/mol
Exact Mass247.94
IUPAC Name5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid
SMILESCn1c(=O)c(Br)cn(C(=O)O)c1=O
InChIInChI=1S/C6H5BrN2O4/c1-8-4(10)3(7)2-9(5(8)11)6(12)13/h2H,1H3,(H,12,13)
InChIKeyVJULKXLUUNNMAW-UHFFFAOYSA-N
XLogP-0.16
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.02
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid?
The IUPAC name of 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid (CID 90017825) is 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid?
The canonical SMILES for 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid is Cn1c(=O)c(Br)cn(C(=O)O)c1=O.
What is the InChIKey of 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid?
The InChIKey is VJULKXLUUNNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O4/c1-8-4(10)3(7)2-9(5(8)11)6(12)13/h2H,1H3,(H,12,13).
What are the key properties of 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid?
5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid has a molecular weight of 249.02 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2,4-dioxopyrimidine-1-carboxylic acid is sourced from PubChem (CID 90017825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).